5280890 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 12 8 37 12 40 16 54 26 60 26 8 9 11 27 10 28 13 29 12 30 31 14 32 33 34 15 35 18 36 16 38 17 39 19 41 42 20 43 21 44 45 22 46 47 23 48 49 24 50 51 25 52 53 26 55 56 57 58 59 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 8 9 11 27 1 1 8 2 10 7 28 2 1 9 1 7 13 29 1 1 12 1 10 3 34 2 1 16 4 17 15 39 2 1 13 9 35 15 38 16 2 1 14 11 36 18 20 43 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 -2.9228 -3.382 -4.5456 1.3397 2.1189 0.1057 -1.844 -3.2091 -1.8323 -4.3633 -0.7027 -4.212 -0.5848 -0.6328 0.2337 1.4837 2.74 -0.0057 2.9683 0.7577 4.1768 0.2118 4.4496 0.9989 5.6506 1.0018 -1.7348 -3.271 -1.9553 -4.368 -5.3194 -0.7686 0.2588 -4.9363 -0.3473 -1.1627 -4.2402 -0.0052 1.6346 -4.8796 2.6706 3.6133 -0.0447 3.0993 2.0879 1.7958 0.8047 4.016 5.0652 -0.8363 0.2158 4.6318 3.5688 0.5728 0.5765 2.0359 6.5544 5.4848 5.8292 2.115 -1.2085 -0.5057 -2.3016 -3.8147 2.9772 2.1832 0.144 0.3526 -1.1822 0.1466 0.2399 -1.1322 -1.3762 1.4996 -2.4302 -2.6213 -2.7831 2.6421 -1.6101 2.8435 -1.8047 3.9831 -0.6054 4.2073 -0.8542 3.011 0.964 1.3784 -2.0246 0.9994 0.1294 -0.6004 0.0867 -1.0746 -0.6098 1.4749 -0.2929 -3.2035 -1.7908 -2.9588 -3.7172 -2.9074 3.4746 -0.6905 -1.4627 3.0759 1.9282 -2.6987 -1.9993 3.7717 4.9165 0.2876 -0.4019 -3.6954 5.0541 4.4527 -1.0314 -1.7237 0.0145 2.2123 1.1324 -2.4064 -0.2146 2.4616 3.0403 2.3584 -0.5915 -1.2808 0.2033 -0.299 -1.6096 0.5256 1.0096 -2.4206 0.8767 1.689 0.8225 -2.102 -0.1354 -0.8254 -1.057 0.0462 -1.9657 1.3409 -2.8658 2.2675 0.1342 -1.6638 -0.4905 0.3913 -0.8344 -2.3143 -1.1088 1.3465 1.7434 -3.3713 -2.8108 0.1503 2.3888 0.4193 0.2485 1.4757 -2.7995 0.4482 -0.7701 -1.0955 -0.2306 -1.6725 -0.4434 0.2949 -0.5305 -1.3568 -2.5854 3.0481 1.8925 1.0833 -2.2741 -3.5098 -3.5072 3.6544 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050947A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 28.2162 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.144 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12788726 201 17909264689408666948 13615921 28 17912120344692109880 14932701 244 18200315417009129560 14932702 115 18045209454018553380 21795232 40 17611225862721866356 23559900 14 17969786470200233519 35225 105 17410496481265300184 469060 322 17098943445101438452 5283178 26 17977640324517882040 9981440 41 16371307566462310818 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 499.85 7.98 5.41 3.11 4 4.58 0.47 -6.87 -6.15 1.77 4.35 2.23 1.71 0.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 972.326 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 297.1 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 99 112 145 78 76 2 131 55 101 77 16 92 89 32 127 45 36 46 37 87 17 105 140 98 100 121 28 104 43 23 136 29 54 79 86 72 4 118 135 85 53 109 41 106 93 128 3 20 139 148 21 8 34 119 137 124 83 60 15 90 10 52 81 13 115 68 123 142 82 26 132 63 94 71 120 88 129 24 117 97 65 56 80 64 122 144 61 70 48 111 39 27 114 130 143 74 12 67 14 125 113 25 47 50 95 102 75 59 5 62 73 126 103 116 42 49 9 18 96 138 57 44 11 134 141 19 6 91 51 146 110 84 107 35 108 22 38 147 58 133 33 40 7 31 30 66 69 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.56 11 0.14 12 0.56 13 -0.29 14 -0.29 15 -0.29 16 0.42 18 -0.29 2 -0.68 20 0.14 24 0.06 26 0.66 3 -0.68 35 0.15 36 0.15 37 0.4 38 0.15 4 -0.68 40 0.4 43 0.15 5 -0.65 54 0.4 6 -0.57 60 0.5 8 0.28 9 0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 1 acceptor 1 2 acceptor 1 2 donor 1 25 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 3 5 6 26 anion 4 17 19 21 23 hydrophobe 4 18 20 22 24 hydrophobe 6 1 7 8 9 10 12 rings 26 5 5 0 2 2 0 0 1 1